(4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one

C31H42O5Si — CID 53392125

IUPAC(4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one
SMILESC[C@H]1CC(=O)OC12CC[C@]1(C)O[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@H]1O2
InChIInChI=1S/C31H42O5Si/c1-23-22-28(32)36-31(23)20-19-30(5)27(35-31)17-16-24(34-30)18-21-33-37(29(2,3)4,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,23-24,27H,16-22H2,1-5H3/t23-,24-,27+,30-,31?/m0/s1
InChIKeyYAJGWUKADCORAA-YMSNOSOBSA-N
MW522.76 g/mol
LogP5.35
Rot. Bonds6

About (4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one

(4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one (PubChem CID 53392125) has the molecular formula C31H42O5Si and a molecular weight of 522.76 g/mol. Its IUPAC name is (4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one
PubChem CID53392125
Molecular FormulaC31H42O5Si
Molecular Weight522.76 g/mol
Exact Mass522.28
IUPAC Name(4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one
SMILESC[C@H]1CC(=O)OC12CC[C@]1(C)O[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@H]1O2
InChIInChI=1S/C31H42O5Si/c1-23-22-28(32)36-31(23)20-19-30(5)27(35-31)17-16-24(34-30)18-21-33-37(29(2,3)4,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,23-24,27H,16-22H2,1-5H3/t23-,24-,27+,30-,31?/m0/s1
InChIKeyYAJGWUKADCORAA-YMSNOSOBSA-N
XLogP5.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one with MolForge

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Related Compounds

(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one
CID 10603979
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-one
CID 46844246
(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 100941790
ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate
CID 132576246
methyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate
CID 134971620
(2R,6R,9R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-methyl-3,7-dioxatricyclo[7.3.0.02,6]dodec-11-en-4-one
CID 139255291
methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 146168472
4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one
CID 154707778
ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
CID 11215013
(7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one
CID 11247632
ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate
CID 12039246
3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 58370584

Frequently Asked Questions

What is the IUPAC name of (4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one?
The IUPAC name of (4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one (CID 53392125) is (4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one.
What is the SMILES notation for (4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one?
The canonical SMILES for (4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one is C[C@H]1CC(=O)OC12CC[C@]1(C)O[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@H]1O2.
What is the InChIKey of (4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one?
The InChIKey is YAJGWUKADCORAA-YMSNOSOBSA-N. The full InChI is InChI=1S/C31H42O5Si/c1-23-22-28(32)36-31(23)20-19-30(5)27(35-31)17-16-24(34-30)18-21-33-37(29(2,3)4,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,23-24,27H,16-22H2,1-5H3/t23-,24-,27+,30-,31?/m0/s1.
What are the key properties of (4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one?
(4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one has a molecular weight of 522.76 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one is sourced from PubChem (CID 53392125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).